3-ACETYLPHENOL C8H8O2 structure

C8H8O2 structure
Molecular Formula C8H8O2
Average mass 136.148 Da
Density 1.1±0.1 g/cm3
Boiling Point 277.0±23.0 °C at 760 mmHg
Flash Point 115.8±15.2 °C
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 44.0±3.0 dyne/cm
Molar Volume 119.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-30263]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30263]
      26-37-60 Alfa Aesar A12547
      36/37/38 Alfa Aesar A12547
      36/37/38 Novochemy
      [NC-30263]
      GHS07 Biosynth W-108450
      GHS07; GHS09 Novochemy
      [NC-30263]
      H302 Biosynth W-108450
      H315-H319-H335 Alfa Aesar A12547
      H332; H403 Novochemy
      [NC-30263]
      Harmful/Irritant SynQuest 2629-1-03
      IRRITANT Matrix Scientific 075290
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30263]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12547
      R52/53 Novochemy
      [NC-30263]
      Warning Alfa Aesar A12547
      Warning Biosynth W-108450
      Warning Novochemy
      [NC-30263]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12547
  • Gas Chromatography
    • Retention Index (Kovats):

      1250 (estimated with error: 89) NIST Spectra mainlib_134251, replib_228053, replib_163204
      1358.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 121711; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1438.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 121711; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 277.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 115.8±15.2 °C
Index of Refraction: 1.552
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.40
ACD/KOC (pH 5.5): 159.69
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.26
ACD/KOC (pH 7.4): 156.88
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 119.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.19
 Log Kow (Exper. database match) = 1.39
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 246.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000169 (Modified Grain method)
 MP (exp database): 96 deg C
 BP (exp database): 296 deg C
 Subcooled liquid VP: 0.000823 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.147e+004
 log Kow used: 1.39 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9805e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-009 atm-m3/mole
 Group Method: 1.34E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.39 (exp database)
 Log Kaw used: -7.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.770
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8054
 Biowin2 (Non-Linear Model) : 0.8221
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9322 (weeks )
 Biowin4 (Primary Survey Model) : 3.6688 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5223
 Biowin6 (MITI Non-Linear Model): 0.6028
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0636
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.11 Pa (0.000823 mm Hg)
 Log Koa (Koawin est ): 8.770
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.73E-005 
 Octanol/air (Koa) model: 0.000145 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000987 
 Mackay model : 0.00218 
 Octanol/air (Koa) model: 0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.2895 E-12 cm3/molecule-sec
 Half-Life = 0.749 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.982 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 74.82
 Log Koc: 1.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = -0.470 (BCF = 0.3391)
 log Kow used: 1.39 (expkow database)

 Volatilization from Water:
 Henry LC: 1.34E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.098E+005 hours (2.124E+004 days)
 Half-Life from Model Lake : 5.562E+006 hours (2.317E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0282 18 1000 
 Water 30.7 360 1000 
 Soil 69.3 720 1000 
 Sediment 0.0691 3.24e+003 0 
 Persistence Time: 634 hr




 

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